3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile

C20H15NO3 — CID 54193081

IUPAC3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile
SMILESCOc1ccc(C=Cc2oc3ccc(C#N)cc3c2C(C)=O)cc1
InChIInChI=1S/C20H15NO3/c1-13(22)20-17-11-15(12-21)6-9-18(17)24-19(20)10-5-14-3-7-16(23-2)8-4-14/h3-11H,1-2H3
InChIKeyPJWBCBXVKYTEFS-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.69
Rot. Bonds4

About 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile

3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile (PubChem CID 54193081) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile
PubChem CID54193081
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile
SMILESCOc1ccc(C=Cc2oc3ccc(C#N)cc3c2C(C)=O)cc1
InChIInChI=1S/C20H15NO3/c1-13(22)20-17-11-15(12-21)6-9-18(17)24-19(20)10-5-14-3-7-16(23-2)8-4-14/h3-11H,1-2H3
InChIKeyPJWBCBXVKYTEFS-UHFFFAOYSA-N
XLogP4.69
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-carbonyl]benzonitrile
CID 5311257
(E)-3-(4-cyanophenyl)-N-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 134131212
4-methoxy(13C)benzonitrile
CID 175991125
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-benzofuran-5-carbonitrile
CID 142634011
6-[(E)-2-(4-methoxyphenyl)ethenyl]-4-oxopyran-2-carbonitrile
CID 162787652
4-[(E)-2-[4-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 139175976
methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate;methyl 5-cyano-3-methyl-1-benzofuran-2-carboxylate
CID 159710350
3-[(E)-2-(4-methoxyphenyl)ethenyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-1-benzofuran
CID 102284965
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile?
The IUPAC name of 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile (CID 54193081) is 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile?
The canonical SMILES for 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile is COc1ccc(C=Cc2oc3ccc(C#N)cc3c2C(C)=O)cc1.
What is the InChIKey of 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile?
The InChIKey is PJWBCBXVKYTEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-13(22)20-17-11-15(12-21)6-9-18(17)24-19(20)10-5-14-3-7-16(23-2)8-4-14/h3-11H,1-2H3.
What are the key properties of 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile?
3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile has a molecular weight of 317.34 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-[2-(4-methoxyphenyl)ethenyl]-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 54193081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).